ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1214.20071358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5454 -7.1428 -4.1323 8.6357

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6134 -98.7199 -122.7609 16.1766 -7.8203 15.5161

JOB |

Energies

Energy Value Units
SCF Done: -1214.20071358 Eh
Zero-point correction 0.362848 Eh
Thermal correction to Energy 0.385635 Eh
Thermal correction to Enthalpy 0.386579 Eh
Thermal correction to Gibbs Free Energy 0.307412 Eh
Sum of electronic and zero-point Energies -1213.837866 Eh
Sum of electronic and thermal Energies -1213.815079 Eh
Sum of electronic and thermal Enthalpies -1213.814134 Eh
Sum of electronic and thermal Free Energies -1213.893301 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5454 -7.1428 -4.1323 8.6357

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6135 -98.7200 -122.7609 16.1766 -7.8204 15.5161

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